PC-Compounds ::= { { id { id cid 68482612 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { f, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 23, 11, 37, 38, 5, 17, 19, 15, 18, 39, 16, 16, 40, 41, 17, 20, 9, 10, 14, 27, 12, 28, 29, 13, 30, 31, 12, 13, 32, 33, 34, 35, 36, 15, 16, 17, 21, 22, 20, 42, 43, 23, 44, 24, 45, 25, 25, 46, 26, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 103312, 10, -4 }, { 25369, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 86793, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 86793, 10, -4 }, { 92629, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 5135, 10, -3 }, { 38705, 10, -4 }, { 46675, 10, -4 }, { 57456, 10, -4 }, { 53471, 10, -4 }, { 3403, 10, -3 }, { 27924, 10, -4 }, { 31909, 10, -4 }, { 46675, 10, -4 }, { 38705, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 63301, 10, -4 }, { 5135, 10, -3 }, { 45981, 10, -4 }, { 88719, 10, -4 }, { 98829, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 106412, 10, -4 }, { 108681, 10, -4 }, { 100212, 10, -4 } }, y { { 81, 10, -2 }, { 131, 10, -2 }, { -169, 10, -2 }, { 81, 10, -2 }, { -219, 10, -2 }, { -219, 10, -2 }, { -3853, 10, -4 }, { -19, 10, -2 }, { -69, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { -19, 10, -2 }, { 131, 10, -2 }, { -69, 10, -2 }, { -19, 10, -2 }, { -169, 10, -2 }, { -69, 10, -2 }, { 131, 10, -2 }, { -19947, 10, -4 }, { -119, 10, -2 }, { 81, 10, -2 }, { 231, 10, -2 }, { 131, 10, -2 }, { 281, 10, -2 }, { 231, 10, -2 }, { 281, 10, -2 }, { -81, 10, -2 }, { -1165, 10, -3 }, { -1165, 10, -3 }, { 7023, 10, -4 }, { 13926, 10, -4 }, { 143, 10, -2 }, { -823, 10, -4 }, { -7726, 10, -4 }, { 1785, 10, -3 }, { 1785, 10, -3 }, { 1, 10, 0 }, { 193, 10, -2 }, { 112, 10, -2 }, { -281, 10, -2 }, { -188, 10, -2 }, { -2584, 10, -3 }, { -119, 10, -2 }, { 19, 10, -2 }, { 262, 10, -2 }, { 343, 10, -2 }, { 22731, 10, -4 }, { 312, 10, -2 }, { 33469, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 3, 5, 7, 7, 14, 14, 15, 18, 18, 19, 21, 22, 23, 24 }, aid2 { 5, 17, 19, 16, 17, 20, 15, 16, 17, 21, 22, 20, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 471, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B81000000000000000000000000000001600000003C60 8000000000005801F000001D00180000000D28C11B0C3FF09EC81000A2023667640092842F3192 A01DD8A0387498886862C0D9D194A408789802C8C8271080C00E88000000000000001000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-(4-aminocyclohexyl)-N8-(3-fluoro-4-methyl-phenyl)imidazo [1,2-b]pyridazine-6,8-diamine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-(4-aminocyclohexyl)-N8-(3-fluoro-4-methylphenyl)imidazo[ 1,2-b]pyridazine-6,8-diamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-(4-aminocyclohexyl)-8-N-(3-fluoro-4-methylphenyl) imidazo[1,2-b]pyridazine-6,8-diamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-(4-aminocyclohexyl)-8-N-(3-fluoro-4-methylphenyl)imidazo [1,2-b]pyridazine-6,8-diamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-(4-azanylcyclohexyl)-N8-(3-fluoranyl-4-methyl-phenyl)imi dazo[1,2-b]pyridazine-6,8-diamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[6-amino-7-(4-aminocyclohexyl)imidazo[1,2-b]pyridazin-8-yl ]-(3-fluoro-4-methyl-phenyl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H23FN6/c1-11-2-7-14(10-15(11)20)24-17-16(12-3- 5-13(21)6-4-12)18(22)25-26-9-8-23-19(17)26/h2,7-10,12-13,24H,3-6,21H2,1H3,(H2, 22,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZRSDKWGHFFAAGY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 24, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "354.19682292" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H23FN6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "354.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)NC2=C(C(=NN3C2=NC=C3)N)C4CCC(CC4)N)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)NC2=C(C(=NN3C2=NC=C3)N)C4CCC(CC4)N)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 943, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "354.19682292" } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }